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L-Tyrosine, Sodium Salt (1:2)
CAS: 69847-45-6 | C9H11NNa2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69847-45-6
Molecular Formula:
C9H11NNa2O3
Molecular Mass:
227.17 g/mol
Names and Synonyms:
L-Tyrosine, Sodium Salt (1:2)
L-Tyrosine, sodium salt (1:2)
L-Tyrosine, disodium salt
Disodium L-tyrosinate
Identifiers:
SMILES:
N[C@@H](Cc1ccc(O)cc1)C(=O)O.[Na].[Na]
InChI:
InChI=1S/C9H11NO3.2Na/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;;/h1-4,8,11H,5,10H2,(H,12,13);;/t8-;;/m0../s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.17 g/mol | CAS Common Chemistry |
| 227.171 g/mol | RDKit | |
| 227.05343177199998 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C(N)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO3.2Na/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;;/h1-4,8,11H,5,10H2,(H,12,13);;/t8-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NKQKDBKPUPDYCQ-JZGIKJSDSA-N | CAS Common Chemistry |
| Name | L-Tyrosine, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.55 Ų | RDKit |
| LogP | -0.4150000000000001 | RDKit |
| Molar Refractivity | 58.930000000000014 | RDKit |
